N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 829159
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: n1c(noc1CNC(=O)c1c[nH]nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H13N5O2/c20-14(11-7-16-17-8-11)15-9-13-18-12(19-21-13)6-10-4-2-1-3-5-10/h1-5,7-8H,6,9H2,(H,15,20)(H,16,17)
• InChIKey: VHONOTAGHIVYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.003143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3242257
• LogD (pH = 7.4): 1.3137727
• Log P: 1.32438
• Molar Refractivity: 77.6225 cm^3
• Polarizability: 27.929073 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -1.99
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5